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5-Bromo-4-Chloro-3-Indolyl Phosphate Disodium Salt
CAS: 102185-33-1 | C8H6BrClNNa2O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102185-33-1
Molecular Formula:
C8H6BrClNNa2O4P
Molecular Mass:
372.45 g/mol
Names and Synonyms:
5-Bromo-4-Chloro-3-Indolyl Phosphate Disodium Salt
1H-Indol-3-ol, 5-bromo-4-chloro-, 3-(dihydrogen phosphate), sodium salt (1:2)
1H-Indol-3-ol, 5-bromo-4-chloro-, dihydrogen phosphate (ester), disodium salt
5-Bromo-4-chloro-3-indolyl phosphate disodium salt
Identifiers:
SMILES:
O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12.[Na].[Na]
InChI:
InChI=1S/C8H6BrClNO4P.2Na/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;;/h1-3,11H,(H2,12,13,14);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.45 g/mol | CAS Common Chemistry |
| 372.4500000000001 g/mol | RDKit | |
| 370.87017264200006 g/mol | RDKit | |
| Canonical SMILES | [Na].O=P(O)(O)OC1=CNC=2C=CC(Br)=C(Cl)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClNO4P.2Na/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;;/h1-3,11H,(H2,12,13,14);; | CAS Common Chemistry |
| InChI Key | InChIKey=NHDSSFOCCPJFRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-3-indolyl phosphate disodium salt | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.55000000000001 Ų | RDKit |
| LogP | 2.2937000000000003 | RDKit |
| Molar Refractivity | 75.1888 | RDKit |
